acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C8H12O8 — CID 140603541

IUPACacetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCC(=O)OC(=O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O8/c1-2(9)15-8(14)6-4(11)3(10)5(12)7(13)16-6/h3-7,10-13H,1H3/t3-,4-,5+,6+,7-/m0/s1
InChIKeyTXJOMRZCECVXJE-TYDWOXHJSA-N
MW236.18 g/mol
LogP-3.12
Rot. Bonds1

About acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 140603541) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameacetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID140603541
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Nameacetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCC(=O)OC(=O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O8/c1-2(9)15-8(14)6-4(11)3(10)5(12)7(13)16-6/h3-7,10-13H,1H3/t3-,4-,5+,6+,7-/m0/s1
InChIKeyTXJOMRZCECVXJE-TYDWOXHJSA-N
XLogP-3.12
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 91170856
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
hexadecyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 138740372
prop-2-enyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 67297062
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379
prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 87621206
(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 91193706
2-hydroxy-1-[(3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]ethanone
CID 90234479

Frequently Asked Questions

What is the IUPAC name of acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 140603541) is acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is CC(=O)OC(=O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is TXJOMRZCECVXJE-TYDWOXHJSA-N. The full InChI is InChI=1S/C8H12O8/c1-2(9)15-8(14)6-4(11)3(10)5(12)7(13)16-6/h3-7,10-13H,1H3/t3-,4-,5+,6+,7-/m0/s1.
What are the key properties of acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 236.18 g/mol, XLogP of -3.12, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 140603541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).